MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03406809

Type: Neutral
Formula: C₅H₉NO₂S

SMILES:

SCC(\N=C\C)C(O)=O

InChI:

InChI=1/C5H9NO2S/c1-2-6-4(3-9)5(7)8/h2,4,9H,3H2,1H3,(H,7,8)/b6-2-/t4-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.10486e+08 kcal/mol

Physical Properties
Molecular Weight: 147.198 g/mol	logS: -0.70952	SlogP: 0.4601	Reactive groups: 1

Topological Properties
Globularity: 0.205076	Sterimol/B1: 2.01511	Sterimol/B2: 3.41795	Sterimol/B3: 3.71873
Sterimol/B4: 5.33935	Sterimol/L: 9.11861

Surface and Volume Properties
Accessible surface: 322.995	Positive charged surface: 201.349	Negative charged surface: 121.646	Volume: 135.375
Hydrophobic surface: 159.823	Hydrophilic surface: 163.172

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03406811
PUBCHEM-ZINC05833623